4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene

C40H32N5+ — CID 158902812

About 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene

4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene (PubChem CID 158902812) has the molecular formula C40H32N5+ and a molecular weight of 582.73 g/mol. Its IUPAC name is 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene
• PubChem CID: 158902812
• Molecular Formula: C40H32N5+
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.27
• IUPAC Name: 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene
• SMILES: CN1C=CN2c3cccc4c3C3(c5c6c(cc7c8cccc9c8n(c57)-c5c(ccc[n+]53)C9(C)C)C(C)(C)c3ccccc3N46)C12
• InChI: InChI=1S/C40H32N5/c1-38(2)24-12-6-7-15-28(24)44-30-17-9-16-29-31(30)40(37-41(5)19-20-42(29)37)32-34-23(21-27(38)35(32)44)22-11-8-13-25-33(22)45(34)36-26(39(25,3)4)14-10-18-43(36)40/h6-21,37H,1-5H3/q+1
• InChIKey: OEAVKOXTUZXXLZ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 18.53 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene?

The IUPAC name of 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene (CID 158902812) is 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene.

What is the SMILES notation for 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene?

The canonical SMILES for 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene is CN1C=CN2c3cccc4c3C3(c5c6c(cc7c8cccc9c8n(c57)-c5c(ccc[n+]53)C9(C)C)C(C)(C)c3ccccc3N46)C12.

What is the InChIKey of 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene?

The InChIKey is OEAVKOXTUZXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N5/c1-38(2)24-12-6-7-15-28(24)44-30-17-9-16-29-31(30)40(37-41(5)19-20-42(29)37)32-34-23(21-27(38)35(32)44)22-11-8-13-25-33(22)45(34)36-26(39(25,3)4)14-10-18-43(36)40/h6-21,37H,1-5H3/q+1.

What are the key properties of 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene?

4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene has a molecular weight of 582.73 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20,20,29,29-pentamethyl-4,7,13,36-tetraza-34-azoniadodecacyclo[19.16.1.12,8.124,28.02,34.03,7.013,38.014,19.023,37.030,35.012,40.036,39]tetraconta-1(37),5,8(40),9,11,14,16,18,21(38),22,24(39),25,27,30(35),31,33-hexadecaene is sourced from PubChem (CID 158902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).